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Acta Cryst. (2013). E69, o1155-o1156  [ doi:10.1107/S160053681301708X ]

Pallidol hexaacetate ethyl acetate monosolvate

Q. Mao, D. K. Taylor, S. W. Ng and E. R. T. Tiekink


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Alert level A CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10 From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_weight 794.78 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 40.00 480.44 H 1.01 34.00 34.27 O 16.00 12.00 191.99 Calculated formula weight 706.70
Author Response: An ethyl acetate molecule was removed; full details are given in the Refinement section.
PLAT043_ALERT_1_A Check Reported Molecular Weight ................     794.78      
Author Response: An ethyl acetate molecule was removed; full details are given in the Refinement section.
PLAT044_ALERT_1_A Calculated and Reported Dx Differ ..............          ? Check
Author Response: An ethyl acetate molecule was removed; full details are given in the Refinement section.
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      11.85 %    
Author Response: An ethyl acetate molecule was removed.
PLAT925_ALERT_1_A The Reported and Calculated Rho(max) Differ by .       4.94 eA-3 
PLAT926_ALERT_1_A Reported and Calculated   R1 Differ by .........    -0.1314      
PLAT927_ALERT_1_A Reported and Calculated  wR2 Differ by .........    -0.3544      
PLAT928_ALERT_1_A Reported and Calculated    S value   Differ by .     -4.233      

Alert level B PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of . 181 Ang3
Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? Check PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? Check PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 9 PLAT923_ALERT_1_C S values in the CIF and FCF Differ by ....... -0.024
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C44 H42 O14 Atom count from the _atom_site data: C40 H34 O12 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C44 H42 O14 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 176.00 160.00 16.00 H 168.00 136.00 32.00 O 56.00 48.00 8.00 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT142_ALERT_4_G su on b - Axis Small or Missing ................ 0.00010 Ang. PLAT143_ALERT_4_G su on c - Axis Small or Missing ................ 0.00020 Ang. PLAT793_ALERT_4_G The Model has Chirality at C9 (Verify) .... R PLAT793_ALERT_4_G The Model has Chirality at C10 (Verify) .... R PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 50 PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... ! Check
8 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 10 ALERT level G = General information/check it is not something unexpected 12 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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